2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide

C22H17Cl2IN4O3S2 — CID 11707278

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide (PubChem CID 11707278) has the molecular formula C22H17Cl2IN4O3S2 and a molecular weight of 647.35 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
• PubChem CID: 11707278
• Molecular Formula: C22H17Cl2IN4O3S2
• Molecular Weight: 647.35 g/mol
• Exact Mass: 645.92
• IUPAC Name: 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
• SMILES: CC(CNC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H17Cl2IN4O3S2/c1-12(13-5-8-16(23)17(24)9-13)11-26-22(30)15-7-6-14(25)10-19(15)29-34(31,32)20-4-2-3-18-21(20)28-33-27-18/h2-10,12,29H,11H2,1H3,(H,26,30)
• InChIKey: UFQDSPQHSPISLQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.35
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide?

The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide (CID 11707278) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide is CC(CNC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide?

The InChIKey is UFQDSPQHSPISLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2IN4O3S2/c1-12(13-5-8-16(23)17(24)9-13)11-26-22(30)15-7-6-14(25)10-19(15)29-34(31,32)20-4-2-3-18-21(20)28-33-27-18/h2-10,12,29H,11H2,1H3,(H,26,30).

What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide?

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide has a molecular weight of 647.35 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide is sourced from PubChem (CID 11707278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).